GENERAL INFO

Title: 000131912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 4 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1099.36285379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5815 -7.1603 7.4444 10.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3004 -147.5141 -148.4399 13.8321 27.3884 4.4020

JOB |

Energies

Energy Value Units
SCF Done: -1099.36288800 Eh
Zero-point correction 0.279785 Eh
Thermal correction to Energy 0.300941 Eh
Thermal correction to Enthalpy 0.301885 Eh
Thermal correction to Gibbs Free Energy 0.228043 Eh
Sum of electronic and zero-point Energies -1099.083103 Eh
Sum of electronic and thermal Energies -1099.061947 Eh
Sum of electronic and thermal Enthalpies -1099.061003 Eh
Sum of electronic and thermal Free Energies -1099.134845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0057 6.1613 -8.0647 10.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2518 -136.5190 -152.0389 -15.3098 -23.1494 13.0157

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